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ASINEX-ZINC04812600

 MMsINC code: MMs00372108
Type: Neutral
Formula: C13H18BrN5O3
SMILES:   Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CCN1CCOCC1
InChI:   InChI=1/C13H18BrN5O3/c1-16-10-9(11(20)17(2)13(16)21)19(12(14)15-10)4-3-18-5-7-22-8-6-18/h3-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.223 g/mol  logS: -2.56983  SlogP: 0.886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633183  Sterimol/B1: 3.11822  Sterimol/B2: 3.54311  Sterimol/B3: 4.81972
  Sterimol/B4: 6.37146  Sterimol/L: 14.9311 
 
 Surface and Volume Properties
  Accessible surface: 545.749  Positive charged surface: 397.373  Negative charged surface: 148.376  Volume: 296.25
  Hydrophobic surface: 442.159  Hydrophilic surface: 103.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00372109
ASINEX-ZINC04812600